CID 6602220

63867-93-6

Structural Information

Molecular Formula
C25H27NO4
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H27NO4/c27-18-6-4-16-11-21-19-3-1-2-8-25(19,20(16)13-18)9-10-26(21)14-22(28)17-5-7-23-24(12-17)30-15-29-23/h4-7,12-13,19,21,27H,1-3,8-11,14-15H2/t19-,21+,25+/m0/s1
InChIKey
KTZMKVIXNOXBMH-PIBDYAPNSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.194 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20128 194.5
[M+Na]+ 428.18322 198.0
[M-H]- 404.18672 201.3
[M+NH4]+ 423.22782 206.6
[M+K]+ 444.15716 194.2
[M+H-H2O]+ 388.19126 183.8
[M+HCOO]- 450.19220 200.0
[M+CH3COO]- 464.20785 201.4
[M+Na-2H]- 426.16867 195.1
[M]+ 405.19345 189.8
[M]- 405.19455 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.